tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate

C29H41NO4Si — CID 135026916

IUPACtert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate
SMILESCC#C[C@@H](C)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-9-16-22(2)26(31)25(30-27(32)34-28(3,4)5)21-33-35(29(6,7)8,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h10-15,17-20,22,25-26,31H,21H2,1-8H3,(H,30,32)/t22-,25+,26-/m1/s1
InChIKeyOOUGNYGCVZEXSP-ZSQFBXSQSA-N
MW495.74 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate

tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate (PubChem CID 135026916) has the molecular formula C29H41NO4Si and a molecular weight of 495.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate
PubChem CID135026916
Molecular FormulaC29H41NO4Si
Molecular Weight495.74 g/mol
Exact Mass495.28
IUPAC Nametert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate
SMILESCC#C[C@@H](C)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-9-16-22(2)26(31)25(30-27(32)34-28(3,4)5)21-33-35(29(6,7)8,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h10-15,17-20,22,25-26,31H,21H2,1-8H3,(H,30,32)/t22-,25+,26-/m1/s1
InChIKeyOOUGNYGCVZEXSP-ZSQFBXSQSA-N
XLogP4.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate (CID 135026916) is tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate is CC#C[C@@H](C)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate?
The InChIKey is OOUGNYGCVZEXSP-ZSQFBXSQSA-N. The full InChI is InChI=1S/C29H41NO4Si/c1-9-16-22(2)26(31)25(30-27(32)34-28(3,4)5)21-33-35(29(6,7)8,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h10-15,17-20,22,25-26,31H,21H2,1-8H3,(H,30,32)/t22-,25+,26-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate?
tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate has a molecular weight of 495.74 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methylhept-5-yn-2-yl]carbamate is sourced from PubChem (CID 135026916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).